MMsINC Database Search


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MMsINC code: MMs00277886

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1C(=O)NCCCc1ccccc1

InChI:

InChI=1/C14H15NOS/c16-14(13-9-5-11-17-13)15-10-4-8-12-6-2-1-3-7-12/h1-3,5-7,9,11H,4,8,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6923 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.36882	SlogP: 3.11067	Reactive groups: 0

Topological Properties
Globularity: 0.0529509	Sterimol/B1: 3.15416	Sterimol/B2: 3.61714	Sterimol/B3: 3.61898
Sterimol/B4: 4.92256	Sterimol/L: 16.7725

Surface and Volume Properties
Accessible surface: 497.322	Positive charged surface: 265.797	Negative charged surface: 231.525	Volume: 244.875
Hydrophobic surface: 449.632	Hydrophilic surface: 47.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.